GENERAL INFO

Title: 000149964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -831.607895935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0660 0.3321 -0.0013 8.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9459 -104.0637 -104.3869 -5.9516 -0.0056 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -831.607892872 Eh
Zero-point correction 0.205278 Eh
Thermal correction to Energy 0.219115 Eh
Thermal correction to Enthalpy 0.220059 Eh
Thermal correction to Gibbs Free Energy 0.164756 Eh
Sum of electronic and zero-point Energies -831.402615 Eh
Sum of electronic and thermal Energies -831.388778 Eh
Sum of electronic and thermal Enthalpies -831.387834 Eh
Sum of electronic and thermal Free Energies -831.443137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0648 -0.3606 0.0013 8.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3915 -104.0136 -104.3869 6.0491 0.0047 0.0010

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